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Cu2SbO5

Alexandria ALEX

Alex-ID: agm005489916 · 空间群: Cm (#8)

基础信息

化学式
Cu2SbO5
Alex-ID
agm005489916
元素数
3
位点数
8
空间群
Cm (#8)
晶系
monoclinic
体积
125.51
ų
晶胞参数 a
6.0749
Å
晶胞参数 b
6.0749
Å
晶胞参数 c
5.9292
Å
α 角
95.61
°
β 角
84.40
°
γ 角
144.79
°

组成

元素组成(原子分数)
组成信息
化学式
Cu2SbO5
Cu
2.00 · 25.0%
Sb
1.00 · 12.5%
O
5.00 · 62.5%

能量与稳定性

凸包上方能量
0.2653
eV/atom
形成能
-1.0318
eV/atom
校正后总能量
-45.4878
eV
原始总能量
-41.9763
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0281
eV
费米能级态密度
2.7717
总磁矩
1.7637
μB

其他信息

原型 ID

AB2C5_747_spg8

分解产物

Cu5O6 Cu(SbO3)2 CuO5

计算时间

2023-03-19 13:10:22.948703

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005489916).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005489916
data_agm005489916
_cell_length_a     6.07495
_cell_length_b     6.07489
_cell_length_c     5.92923
_cell_angle_alpha  95.60532
_cell_angle_beta   84.40157
_cell_angle_gamma  144.78781
_cell_volume       125.50740
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cu1 Cu 0.36122 0.97364 0.43163 1.00000
  Cu2 Cu 0.21218 0.12298 0.99072 1.00000
  Sb1 Sb 0.51506 0.82004 0.88835 1.00000
  O1 O 0.68720 0.64794 0.93678 1.00000
  O2 O 0.82867 0.50623 0.44726 1.00000
  O3 O 0.50714 0.82775 0.57336 1.00000
  O4 O 0.04718 0.28806 0.00466 1.00000
  O5 O 0.36514 0.96996 0.06765 1.00000
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